Mechanical responses of borophene sheets: A first-principles study

Publikation: Beitrag in FachzeitschriftArtikelForschung

Autoren

  • B Mortazavi
  • O Rahaman
  • A Dianat
  • T Rabczuk

Externe Organisationen

  • Technische Universität Dresden
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)27405-27413
Seitenumfang9
FachzeitschriftPhysical Chemistry Chemical Physics
Jahrgang18
Ausgabenummer39
PublikationsstatusVeröffentlicht - 2016

Abstract

Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different single-layer borophene sheets. In particular, we analyzed the effect of loading direction and point vacancy on the mechanical response of borophene. Moreover, we compared the thermal stabilities of the considered borophene systems. Based on the results of our modelling, borophene films depending on the atomic configurations and the loading direction can yield remarkable elastic modulus in the range of 163-382 GPa.nm and high ultimate tensile strength from 13.5 GPa.nm to around 22.8 GPa.nm at the corresponding strain from 0.1 to 0.21. Our study reveals the remarkable mechanical characteristics of borophene films.

Zitieren

Mechanical responses of borophene sheets: A first-principles study. / Mortazavi, B; Rahaman, O; Dianat, A et al.
in: Physical Chemistry Chemical Physics, Jahrgang 18, Nr. 39, 2016, S. 27405-27413.

Publikation: Beitrag in FachzeitschriftArtikelForschung

Mortazavi, B, Rahaman, O, Dianat, A & Rabczuk, T 2016, 'Mechanical responses of borophene sheets: A first-principles study', Physical Chemistry Chemical Physics, Jg. 18, Nr. 39, S. 27405-27413. https://doi.org/10.1039/C6CP03828J
Mortazavi B, Rahaman O, Dianat A, Rabczuk T. Mechanical responses of borophene sheets: A first-principles study. Physical Chemistry Chemical Physics. 2016;18(39):27405-27413. doi: 10.1039/C6CP03828J
Mortazavi, B ; Rahaman, O ; Dianat, A et al. / Mechanical responses of borophene sheets : A first-principles study. in: Physical Chemistry Chemical Physics. 2016 ; Jahrgang 18, Nr. 39. S. 27405-27413.
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T2 - A first-principles study

AU - Mortazavi, B

AU - Rahaman, O

AU - Dianat, A

AU - Rabczuk, T

N1 - Publisher Copyright: © 2016 the Owner Societies.

PY - 2016

Y1 - 2016

N2 - Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different single-layer borophene sheets. In particular, we analyzed the effect of loading direction and point vacancy on the mechanical response of borophene. Moreover, we compared the thermal stabilities of the considered borophene systems. Based on the results of our modelling, borophene films depending on the atomic configurations and the loading direction can yield remarkable elastic modulus in the range of 163-382 GPa.nm and high ultimate tensile strength from 13.5 GPa.nm to around 22.8 GPa.nm at the corresponding strain from 0.1 to 0.21. Our study reveals the remarkable mechanical characteristics of borophene films.

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